Installation

Requirements

  • Python >= 3.10

  • ORCA 6.0.1 installed and available in PATH

  • RDKit >= 2023.0.0

Installing ORCA

ORCA is a quantum chemistry program that must be installed separately.

  1. Download ORCA from the official website: https://orcaforum.kofo.mpg.de/

  2. Extract and add the ORCA executable to your system PATH

  3. Verify installation by running:

    orca –version

Installing the Library

Using pip

pip install orca-descriptors

Using Poetry (Development)

git clone <repository-url>
cd orca_descriptors
poetry install

Verification

After installation, verify that the library works:

python -c "from orca_descriptors import Orca; print('OK')"

You can also test the CLI:

orca_descriptors --help